12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene

C25H19BF2N2 — CID 139251150

IUPAC12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
SMILESCC1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C25H19BF2N2/c1-16-19-12-6-8-14-21(19)24-23(18-10-4-3-5-11-18)25-22-15-9-7-13-20(22)17(2)30(25)26(27,28)29(16)24/h3-15H,1-2H3
InChIKeyWXKSEONCSRUTMF-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.94
Rot. Bonds1

About 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene

12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene (PubChem CID 139251150) has the molecular formula C25H19BF2N2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene.

Molecular Properties

Compound Name12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
PubChem CID139251150
Molecular FormulaC25H19BF2N2
Molecular Weight396.25 g/mol
Exact Mass396.16
IUPAC Name12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
SMILESCC1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C25H19BF2N2/c1-16-19-12-6-8-14-21(19)24-23(18-10-4-3-5-11-18)25-22-15-9-7-13-20(22)17(2)30(25)26(27,28)29(16)24/h3-15H,1-2H3
InChIKeyWXKSEONCSRUTMF-UHFFFAOYSA-N
XLogP5.94
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The IUPAC name of 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene (CID 139251150) is 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene.
What is the SMILES notation for 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The canonical SMILES for 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene is CC1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21.
What is the InChIKey of 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The InChIKey is WXKSEONCSRUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BF2N2/c1-16-19-12-6-8-14-21(19)24-23(18-10-4-3-5-11-18)25-22-15-9-7-13-20(22)17(2)30(25)26(27,28)29(16)24/h3-15H,1-2H3.
What are the key properties of 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene has a molecular weight of 396.25 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-10,14-dimethyl-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene is sourced from PubChem (CID 139251150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).